(1R,3S,5S)-8-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 634938
• 分子式: C19H26ClNO3
• 平均质量: 351.86764
• 单一同位素质量: 351.16012138
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(c(c(c1)OCC)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H26ClNO3/c1-3-7-24-19-17(20)8-13(9-18(19)23-4-2)12-21-14-5-6-15(21)11-16(22)10-14/h3,8-9,14-16,22H,1,4-7,10-12H2,2H3/t14-,15+,16+
• InChIKey: MHHAXQXVYLAITM-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0038542
• LogD (pH = 7.4): 2.6934147
• Log P: 3.1347938
• 摩尔折射率: 96.8489 cm^3
• 极化性: 37.95579 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.25
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7